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[ CAS No. 303186-19-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 303186-19-8
Chemical Structure| 303186-19-8
Structure of 303186-19-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 303186-19-8 ]

CAS No. :303186-19-8 MDL No. :MFCD22376741
Formula : C21H13F7O Boiling Point : -
Linear Structure Formula :- InChI Key :ZTUBOAYBUBUTPH-UHFFFAOYSA-N
M.W : 414.32 Pubchem ID :58402371
Synonyms :

Calculated chemistry of [ 303186-19-8 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 5
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.41
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.19
Log Po/w (XLOGP3) : 7.05
Log Po/w (WLOGP) : 9.57
Log Po/w (MLOGP) : 7.4
Log Po/w (SILICOS-IT) : 8.22
Consensus Log Po/w : 7.29

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.98
Solubility : 0.0000434 mg/ml ; 0.000000105 mol/l
Class : Poorly soluble
Log S (Ali) : -7.06
Solubility : 0.000036 mg/ml ; 0.0000000869 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.88
Solubility : 0.0000000551 mg/ml ; 0.0000000001 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.91

Safety of [ 303186-19-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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